bis(acetonitrile);palladium(2+);bis(2-[(4-phenyltriazol-1-yl)methyl]pyridine);ditetrafluoroborate

C32H30B2F8N10Pd — CID 139132083

IUPACbis(acetonitrile);palladium(2+);bis(2-[(4-phenyltriazol-1-yl)methyl]pyridine);ditetrafluoroborate
SMILESCC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2].c1ccc(-c2cn(Cc3ccccn3)nn2)cc1.c1ccc(-c2cn(Cc3ccccn3)nn2)cc1
InChIInChI=1S/2C14H12N4.2C2H3N.2BF4.Pd/c2*1-2-6-12(7-3-1)14-11-18(17-16-14)10-13-8-4-5-9-15-13;2*1-2-3;2*2-1(3,4)5;/h2*1-9,11H,10H2;2*1H3;;;/q;;;;2*-1;+2
InChIKeyGAMHHOBIJYMLJA-UHFFFAOYSA-N
MW834.69 g/mol
LogP8.43
Rot. Bonds6

About bis(acetonitrile);palladium(2+);bis(2-[(4-phenyltriazol-1-yl)methyl]pyridine);ditetrafluoroborate

bis(acetonitrile);palladium(2+);bis(2-[(4-phenyltriazol-1-yl)methyl]pyridine);ditetrafluoroborate (PubChem CID 139132083) has the molecular formula C32H30B2F8N10Pd and a molecular weight of 834.69 g/mol. Its IUPAC name is bis(acetonitrile);palladium(2+);bis(2-[(4-phenyltriazol-1-yl)methyl]pyridine);ditetrafluoroborate.

Molecular Properties

Compound Namebis(acetonitrile);palladium(2+);bis(2-[(4-phenyltriazol-1-yl)methyl]pyridine);ditetrafluoroborate
PubChem CID139132083
Molecular FormulaC32H30B2F8N10Pd
Molecular Weight834.69 g/mol
Exact Mass834.17
IUPAC Namebis(acetonitrile);palladium(2+);bis(2-[(4-phenyltriazol-1-yl)methyl]pyridine);ditetrafluoroborate
SMILESCC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2].c1ccc(-c2cn(Cc3ccccn3)nn2)cc1.c1ccc(-c2cn(Cc3ccccn3)nn2)cc1
InChIInChI=1S/2C14H12N4.2C2H3N.2BF4.Pd/c2*1-2-6-12(7-3-1)14-11-18(17-16-14)10-13-8-4-5-9-15-13;2*1-2-3;2*2-1(3,4)5;/h2*1-9,11H,10H2;2*1H3;;;/q;;;;2*-1;+2
InChIKeyGAMHHOBIJYMLJA-UHFFFAOYSA-N
XLogP8.43
TPSA134.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.69
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

bis(acetonitrile);bis(2-[(4-benzyltriazol-1-yl)methyl]pyridine);palladium(2+);ditetrafluoroborate
CID 139135878
2-[[4-(4-propan-2-ylphenyl)triazol-1-yl]methyl]pyridine
CID 177085297
2-[[4-(methylsulfanylmethyl)triazol-1-yl]methyl]pyridine
CID 68514359
2-[[4-[3-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]pyridine
CID 175938515
2-[[4-(3-imidazol-1-ylphenyl)triazol-1-yl]methyl]pyridine
CID 175938528
trifluoro-[(4-phenyltriazol-1-yl)methyl]boranuide
CID 102386878
2-[(3-phenylpyrazol-1-yl)methyl]pyridine
CID 118497014
N-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66191763
3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460904
2-methylsulfanyl-4-[(4-phenyltriazol-1-yl)methyl]-6-(trifluoromethyl)pyrimidine
CID 132502650
(2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
CID 119943054
2-[2-(1-benzyltriazol-4-yl)ethyl]pyridine
CID 112718307

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);palladium(2+);bis(2-[(4-phenyltriazol-1-yl)methyl]pyridine);ditetrafluoroborate?
The IUPAC name of bis(acetonitrile);palladium(2+);bis(2-[(4-phenyltriazol-1-yl)methyl]pyridine);ditetrafluoroborate (CID 139132083) is bis(acetonitrile);palladium(2+);bis(2-[(4-phenyltriazol-1-yl)methyl]pyridine);ditetrafluoroborate.
What is the SMILES notation for bis(acetonitrile);palladium(2+);bis(2-[(4-phenyltriazol-1-yl)methyl]pyridine);ditetrafluoroborate?
The canonical SMILES for bis(acetonitrile);palladium(2+);bis(2-[(4-phenyltriazol-1-yl)methyl]pyridine);ditetrafluoroborate is CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.[Pd+2].c1ccc(-c2cn(Cc3ccccn3)nn2)cc1.c1ccc(-c2cn(Cc3ccccn3)nn2)cc1.
What is the InChIKey of bis(acetonitrile);palladium(2+);bis(2-[(4-phenyltriazol-1-yl)methyl]pyridine);ditetrafluoroborate?
The InChIKey is GAMHHOBIJYMLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12N4.2C2H3N.2BF4.Pd/c2*1-2-6-12(7-3-1)14-11-18(17-16-14)10-13-8-4-5-9-15-13;2*1-2-3;2*2-1(3,4)5;/h2*1-9,11H,10H2;2*1H3;;;/q;;;;2*-1;+2.
What are the key properties of bis(acetonitrile);palladium(2+);bis(2-[(4-phenyltriazol-1-yl)methyl]pyridine);ditetrafluoroborate?
bis(acetonitrile);palladium(2+);bis(2-[(4-phenyltriazol-1-yl)methyl]pyridine);ditetrafluoroborate has a molecular weight of 834.69 g/mol, XLogP of 8.43, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);palladium(2+);bis(2-[(4-phenyltriazol-1-yl)methyl]pyridine);ditetrafluoroborate is sourced from PubChem (CID 139132083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).